3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane

C24H53NO7 — CID 159216345

IUPAC3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane
SMILESC.C.C.C.CCOC(=O)C(C)(C)CC(C)(CC(C)C(=O)OCCO)C(=O)OCCN(C)C
InChIInChI=1S/C20H37NO7.4CH4/c1-8-26-17(24)19(3,4)14-20(5,18(25)28-11-9-21(6)7)13-15(2)16(23)27-12-10-22;;;;/h15,22H,8-14H2,1-7H3;4*1H4
InChIKeyKRCSYTLYFMGWAF-UHFFFAOYSA-N
MW467.69 g/mol
LogP4.18
Rot. Bonds13

About 3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane

3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane (PubChem CID 159216345) has the molecular formula C24H53NO7 and a molecular weight of 467.69 g/mol. Its IUPAC name is 3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane.

Molecular Properties

Compound Name3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane
PubChem CID159216345
Molecular FormulaC24H53NO7
Molecular Weight467.69 g/mol
Exact Mass467.38
IUPAC Name3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane
SMILESC.C.C.C.CCOC(=O)C(C)(C)CC(C)(CC(C)C(=O)OCCO)C(=O)OCCN(C)C
InChIInChI=1S/C20H37NO7.4CH4/c1-8-26-17(24)19(3,4)14-20(5,18(25)28-11-9-21(6)7)13-15(2)16(23)27-12-10-22;;;;/h15,22H,8-14H2,1-7H3;4*1H4
InChIKeyKRCSYTLYFMGWAF-UHFFFAOYSA-N
XLogP4.18
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.69
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane with MolForge

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Related Compounds

1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate
CID 131969809
2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 158569103
3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate
CID 59383607
N,N-dimethylmethanamine;bis(ethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2,2-dimethylbutanoate;methane;methyl 2,2-dimethylbutanoate;chloride
CID 159884591
1-O-(2-hydroxyethyl) 5-O-(2,2,2-tribromoethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 59343000
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate
CID 159089434
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
diethyl 2,4-dimethyl-2-pentylpentanedioate
CID 59087339
2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium
CID 72587609
2-(dimethylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 89069139
1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate
CID 90051387
2-(dimethylamino)ethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88569261

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane?
The IUPAC name of 3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane (CID 159216345) is 3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane.
What is the SMILES notation for 3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane?
The canonical SMILES for 3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane is C.C.C.C.CCOC(=O)C(C)(C)CC(C)(CC(C)C(=O)OCCO)C(=O)OCCN(C)C.
What is the InChIKey of 3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane?
The InChIKey is KRCSYTLYFMGWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO7.4CH4/c1-8-26-17(24)19(3,4)14-20(5,18(25)28-11-9-21(6)7)13-15(2)16(23)27-12-10-22;;;;/h15,22H,8-14H2,1-7H3;4*1H4.
What are the key properties of 3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane?
3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane has a molecular weight of 467.69 g/mol, XLogP of 4.18, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane is sourced from PubChem (CID 159216345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).